Molecule card · MolClass #18559

1

1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18559
InChIKey: JSMLVEIFZKFEAG-UHFFFAOYSA-N
Canonical SMILES: NC(C(=O)N2CCCC2(C(=O)NCc1cccc(O)c1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H29N3O3/c28-25(24(20-10-3-1-4-11-20)21-12-5-2-6-13-21)27(33)30-16-8-15-23(30)26(32)29-18-19-9-7-14-22(31)17-19/h1-7,9-14,17,23-25,31H,8,15-16,18,28H2,(H,29,32)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

5#18562
4#18564
2#18565
7#18566
23#18567
17#18573
3#18574
22#18577
12#18609
6#18622
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2077#20545
2117#20584

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.294; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1